copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate

C30H30CuN8O5S2 — CID 139071315

IUPACcopper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate
SMILESCS(C)=O.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.C2H6OS.Cu.H2O4S/c4*1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;;1-5(2,3)4/h4*1-5H,(H,8,9);1-2H3;;(H2,1,2,3,4)/q;;;;;+2;/p-2
InChIKeyPLJCMDQACRRMDR-UHFFFAOYSA-L
MW710.30 g/mol
LogP4.91
Rot. Bonds

About copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate

copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate (PubChem CID 139071315) has the molecular formula C30H30CuN8O5S2 and a molecular weight of 710.30 g/mol. Its IUPAC name is copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate.

Molecular Properties

Compound Namecopper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate
PubChem CID139071315
Molecular FormulaC30H30CuN8O5S2
Molecular Weight710.30 g/mol
Exact Mass709.11
IUPAC Namecopper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate
SMILESCS(C)=O.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/4C7H6N2.C2H6OS.Cu.H2O4S/c4*1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;;1-5(2,3)4/h4*1-5H,(H,8,9);1-2H3;;(H2,1,2,3,4)/q;;;;;+2;/p-2
InChIKeyPLJCMDQACRRMDR-UHFFFAOYSA-L
XLogP4.91
TPSA212.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.30
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate?
The IUPAC name of copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate (CID 139071315) is copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate.
What is the SMILES notation for copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate?
The canonical SMILES for copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate is CS(C)=O.O=S(=O)([O-])[O-].[Cu+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate?
The InChIKey is PLJCMDQACRRMDR-UHFFFAOYSA-L. The full InChI is InChI=1S/4C7H6N2.C2H6OS.Cu.H2O4S/c4*1-2-4-7-6(3-1)8-5-9-7;1-4(2)3;;1-5(2,3)4/h4*1-5H,(H,8,9);1-2H3;;(H2,1,2,3,4)/q;;;;;+2;/p-2.
What are the key properties of copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate?
copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate has a molecular weight of 710.30 g/mol, XLogP of 4.91, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tetrakis(1H-benzimidazole);methylsulfinylmethane;sulfate is sourced from PubChem (CID 139071315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).